N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide

C24H49NO4 — CID 10251295

IUPACN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCC
InChIInChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(27)24(29)21(20-26)25-23(28)19-16-6-4-2/h21-22,24,26-27,29H,3-20H2,1-2H3,(H,25,28)/t21-,22+,24-/m0/s1
InChIKeyDAAZGMWCIAIMCL-ZDXQCDESSA-N
MW415.66 g/mol
LogP4.86
Rot. Bonds21

About N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide (PubChem CID 10251295) has the molecular formula C24H49NO4 and a molecular weight of 415.66 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
PubChem CID10251295
Molecular FormulaC24H49NO4
Molecular Weight415.66 g/mol
Exact Mass415.37
IUPAC NameN-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCC
InChIInChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(27)24(29)21(20-26)25-23(28)19-16-6-4-2/h21-22,24,26-27,29H,3-20H2,1-2H3,(H,25,28)/t21-,22+,24-/m0/s1
InChIKeyDAAZGMWCIAIMCL-ZDXQCDESSA-N
XLogP4.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.66
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The IUPAC name of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide (CID 10251295) is N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide.
What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The canonical SMILES for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCC.
What is the InChIKey of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
The InChIKey is DAAZGMWCIAIMCL-ZDXQCDESSA-N. The full InChI is InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(27)24(29)21(20-26)25-23(28)19-16-6-4-2/h21-22,24,26-27,29H,3-20H2,1-2H3,(H,25,28)/t21-,22+,24-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide?
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide has a molecular weight of 415.66 g/mol, XLogP of 4.86, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide is sourced from PubChem (CID 10251295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).